COMPONENTS_TO_FIX |
|
| FIXED_ATOMS (x|y|z|xy|xz|yz|xyz)
|
| Specify which components (X,Y,Z or combinations) of the atoms specified in the sectionwill be constrained/restrained.
|
| This optional keyword expects a keyword. Default value: XYZ
|
| valid keywords: X : Fix only X component
Y : Fix only Y component
Z : Fix only Z component
XY : Fix X-Y components
XZ : Fix X-Z components
YZ : Fix Y-Z components
XYZ : Fix the full components of the atomic position.
|
LIST |
|
| LIST {integer} {integer} .. {integer}
|
| Specifies a list of atoms to freeze.
|
| This required keyword expects a list of integers, and may repeat |
MOLNAME |
|
| MOLNAME WAT MEOH
|
| Specifies the name of the molecule to fix
|
| This required keyword expects a list of words, and may repeat |
| variants: SEGNAME |
MM_SUBSYS |
|
| MM_SUBSYS (NONE|ATOMIC|MOLECULAR)
|
| In a QM/MM run all MM atoms are fixed according to the argument.
|
| This required keyword expects a keyword. Default value: NONE
|
| valid keywords: NONE : fix nothing
ATOMIC : only the MM atoms itself
MOLECULAR : the full molecule/residue that contains a MM atom (i.e. some QM atoms might be fixed as well)
|
| variants: PROTEIN |
QM_SUBSYS |
|
| QM_SUBSYS (NONE|ATOMIC|MOLECULAR)
|
| In a QM/MM run all QM atoms are fixed according to the argument.
|
| This required keyword expects a keyword. Default value: NONE
|
| valid keywords: NONE : fix nothing
ATOMIC : only the QM atoms itself
MOLECULAR : the full molecule/residue that contains a QM atom (i.e. some MM atoms might be fixed as well)
|
EXCLUDE_QM |
|
| EXCLUDE_QM
| Does not apply the constraint to the QM region within a QM/MM calculation. This keyword is active only together with MOLNAME
| | This optional keyword expects a logical | | This keyword behaves as a switch T
. Default value: F
| EXCLUDE_MM |
| | EXCLUDE_MM
| Does not apply the constraint to the MM region within a QM/MM calculation. This keyword is active only together with MOLNAME
| | This optional keyword expects a logical | | This keyword behaves as a switch T
. Default value: F
| | |